Detailed information for compound 1858743
Basic information
Technical information
- TDR Targets ID: 1858743
- Name: N'-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl ideneamino]-N-(oxolan-2-ylmethyl)oxamide
- MW: 415.87 | Formula: C21H22ClN3O4
-
H donors: 2
H acceptors: 2
LogP: 3.38
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(C(=O)N/N=C/c1ccc(cc1)OCc1ccccc1Cl)NCC1CCCO1
- InChi: 1S/C21H22ClN3O4/c22-19-6-2-1-4-16(19)14-29-17-9-7-15(8-10-17)12-24-25-21(27)20(26)23-13-18-5-3-11-28-18/h1-2,4,6-10,12,18H,3,5,11,13-14H2,(H,23,26)(H,25,27)/b24-12+
- InChiKey: SPFCWTMBYHCRHY-WYMPLXKRSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N'-[[4-[(2-chlorophenyl)methoxy]phenyl]methyleneamino]-N-(tetrahydrofuran-2-ylmethyl)oxamide
- N'-[[4-[(2-chlorophenyl)methoxy]phenyl]methyleneamino]-N-(2-tetrahydrofuranylmethyl)oxamide
- N'-[[4-(2-chlorobenzyl)oxybenzylidene]amino]-N-(tetrahydrofurfuryl)oxamide
- N'-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(oxolan-2-ylmethyl)ethanediamide
- AG-205/36953339
- A1354/0061115
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Leishmania major | peptidyl-prolyl cis-trans isomerase, putative | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | 163 aa | 133 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Leishmania major | peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative | 0.0039 | 0.4222 | 1 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase | 0.0039 | 0.4222 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Toxoplasma gondii | peptidylprolyl isomerase | 0.0039 | 0.4222 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.004 | 0.437 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Entamoeba histolytica | peptidyl-prolyl cis-trans isomerase, putative | 0.0039 | 0.4222 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase | 0.0039 | 0.4222 | 1 |
| Trypanosoma brucei | peptidyl-prolyl cis-trans isomerase/rotamase, putative | 0.0039 | 0.4222 | 1 |
| Wolbachia endosymbiont of Brugia malayi | parvulin-like peptidyl-prolyl isomerase, PPID | 0.0012 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Trichomonas vaginalis | rotamase, putative | 0.004 | 0.437 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.3548 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.9811 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.6234 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] | ChEMBL. | No reference |
| Potency (functional) | 29.9349 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL3195253
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.